4,5-dichloro-2,3-dihydro-1H-inden-1-amine

• ChemBase ID: 808613
• Molecular Formular: C9H9Cl2N
• Molecular Mass: 202.08046
• Monoisotopic Mass: 201.01120465
• SMILES: C1C(c2ccc(c(c2C1)Cl)Cl)N
• Canonical SMILES: NC1CCc2c1ccc(c2Cl)Cl
• InChI: InChI=1S/C9H9Cl2N/c10-7-3-1-5-6(9(7)11)2-4-8(5)12/h1,3,8H,2,4,12H2
• InChIKey: XERJYFHLXFCWRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2,3-dihydro-1H-inden-1-amine
• IUPAC Traditional name: 4,5-dichloro-2,3-dihydro-1H-inden-1-amine
• Synonyms: 4,5-DICHLORO-2,3-DIHYDRO-1H-INDEN-1-AMINE

Database IDs

• CAS Number: 67236-34-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.1461449
• LogD (pH = 7.4): 0.7076465
• Log P: 2.851328
• Molar Refractivity: 51.7218 cm^3
• Polarizability: 20.339022 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%